
 APD597

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.1704   -0.0482    0.6972 C   0  0  0  0  0
    4.2689   -0.2627   -0.4843 C   0  0  0  0  0
    3.0361    0.4133   -0.5816 C   0  0  0  0  0
    2.2848    0.2097   -1.7470 C   0  0  0  0  0
    2.7255   -0.6700   -2.7312 C   0  0  0  0  0
    3.9380   -1.3001   -2.5186 C   0  0  0  0  0
    4.7321   -1.1192   -1.4338 N   0  0  0  0  0
    4.5682   -2.4253   -3.7392 S   0  0  0  0  0
    3.6596   -3.5583   -3.7860 O   0  0  0  0  0
    4.8425   -1.6457   -4.9360 O   0  0  0  0  0
    6.1182   -2.9980   -3.0995 C   0  0  0  0  0
    2.6464    1.3409    0.4131 N   0  0  0  0  0
    1.3590    1.8387    0.6892 C   0  0  0  0  0
    0.2383    1.0275    0.8437 C   0  0  0  0  0
   -0.9518    1.7014    1.0701 C   0  0  0  0  0
   -1.0401    3.0269    1.2646 N   0  0  0  0  0
    0.1090    3.7001    1.1566 C   0  0  0  0  0
    1.3065    3.1745    0.8654 N   0  0  0  0  0
   -2.1141    1.0031    1.2525 O   0  0  0  0  0
   -3.0786    1.0380    0.1868 C   0  0  0  0  0
   -3.5321    2.4098   -0.3301 C   0  0  0  0  0
   -2.7118    2.9410   -1.5026 C   0  0  0  0  0
   -2.4563    1.9233   -2.5106 N   0  0  0  0  0
   -1.8974    0.6649   -2.0392 C   0  0  0  0  0
   -2.7512    0.0531   -0.9395 C   0  0  0  0  0
   -2.4235    2.3001   -3.8443 C   0  0  0  0  0
   -2.8109    3.3871   -4.2590 O   0  0  0  0  0
   -1.9302    1.3175   -4.6451 O   0  0  0  0  0
   -2.0633    1.5086   -6.0644 C   0  0  0  0  0
   -0.8623    0.8546   -6.7340 C   0  0  0  0  0
   -3.3626    0.8419   -6.4994 C   0  0  0  0  0
    0.3411   -0.3283    0.7058 O   0  0  0  0  0
   -0.1487   -1.0439    1.8399 C   0  0  0  0  0
    4.6311   -0.2211    1.6331 H   0  0  0  0  0
    5.5655    0.9731    0.6870 H   0  0  0  0  0
    6.0193   -0.7395    0.6676 H   0  0  0  0  0
    1.3540    0.7431   -1.9083 H   0  0  0  0  0
    2.1488   -0.8465   -3.6324 H   0  0  0  0  0
    6.7918   -2.1490   -2.9696 H   0  0  0  0  0
    6.5445   -3.6946   -3.8247 H   0  0  0  0  0
    5.9482   -3.5151   -2.1531 H   0  0  0  0  0
    3.2476    2.1638    0.3735 H   0  0  0  0  0
    0.0673    4.7728    1.3112 H   0  0  0  0  0
   -3.9651    0.6194    0.6830 H   0  0  0  0  0
   -3.5636    3.1494    0.4768 H   0  0  0  0  0
   -4.5639    2.2977   -0.6915 H   0  0  0  0  0
   -3.2374    3.7952   -1.9444 H   0  0  0  0  0
   -1.7369    3.3173   -1.1818 H   0  0  0  0  0
   -1.8055   -0.0613   -2.8522 H   0  0  0  0  0
   -0.8848    0.8753   -1.6912 H   0  0  0  0  0
   -3.6968   -0.2700   -1.3952 H   0  0  0  0  0
   -2.2598   -0.8427   -0.5462 H   0  0  0  0  0
   -2.0744    2.5715   -6.3316 H   0  0  0  0  0
   -0.7692   -0.1971   -6.4410 H   0  0  0  0  0
    0.0628    1.3516   -6.4215 H   0  0  0  0  0
   -0.9354    0.9117   -7.8246 H   0  0  0  0  0
   -3.3701   -0.2179   -6.2181 H   0  0  0  0  0
   -3.5109    0.9195   -7.5801 H   0  0  0  0  0
   -4.2189    1.3033   -5.9951 H   0  0  0  0  0
    0.4521   -1.9520    1.9453 H   0  0  0  0  0
   -1.1850   -1.3497    1.6709 H   0  0  0  0  0
   -0.0644   -0.4756    2.7733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
APD597

>  <PubChem CID>
11691484

>  <Formula>
C21H29N5O6S

>  <Molecular Weight>
479.552000

>  <IUPAC Name>
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)OC

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)OC

>  <InChI Std. ID>
InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)

>  <InChI Key>
WPDCHTSXOPUOII-UHFFFAOYSA-N

